4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide

C13H11ClN2O4S — CID 39992748

IUPAC4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11ClN2O4S/c1-9-2-5-11(6-3-9)15-21(19,20)13-7-4-10(14)8-12(13)16(17)18/h2-8,15H,1H3
InChIKeyUACGXMVDCKIHME-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.36
Rot. Bonds4

About 4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide

4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide (PubChem CID 39992748) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
PubChem CID39992748
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11ClN2O4S/c1-9-2-5-11(6-3-9)15-21(19,20)13-7-4-10(14)8-12(13)16(17)18/h2-8,15H,1H3
InChIKeyUACGXMVDCKIHME-UHFFFAOYSA-N
XLogP3.36
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 7574218
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849
N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide
CID 90841659
4-chloro-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
CID 60533121
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
N-(4-chloro-3-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22775100
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178
4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
CID 100971716
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzenesulfonamide
CID 8523375

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide (CID 39992748) is 4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The InChIKey is UACGXMVDCKIHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-9-2-5-11(6-3-9)15-21(19,20)13-7-4-10(14)8-12(13)16(17)18/h2-8,15H,1H3.
What are the key properties of 4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide has a molecular weight of 326.76 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 39992748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).